Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1224141

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1224141
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Hg', 'Mo', 'Se', 'S']
  • Chemical System: Hg-Mo-S-Se
  • Density: 6.723178758821005
  • Atomic Density: 0.049766778888809524
  • Unit Cell Volume: 301.40588430513986
  • Molar Volume: 12.100724407852182
  • Full Formula: Hg1 Mo6 Se4 S4
  • Reduced Formula: HgMo6(SeS)4
  • Formula Anonymous: AB4C4D6
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -107.51516753
  • Final energy per atom: -7.1676778353333335
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.